============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 2 0.900 -34.496 1.181 -8.941 -99.200 -91.000 HIS 3 0.900 -36.029 3.093 -0.521 -99.200 -91.000 HIS 4 0.900 -32.554 6.522 1.607 -99.200 -91.000 HIS 5 0.900 -30.649 -0.181 -1.219 -99.200 -91.000 HIS 6 0.900 -23.341 2.662 0.500 -99.200 -91.000 HIS 7 0.900 -27.061 -6.130 2.082 -99.200 -91.000 HIS 12 0.900 -21.489 2.795 -10.120 -99.200 -91.000 PHE 19 1.000 -4.222 8.894 -9.169 -99.200 -91.000 HIS 22 0.900 -10.540 -3.793 -11.575 -99.200 -91.000 HIS 24 0.900 -0.873 -0.829 -6.086 -99.200 -91.000 TRP 25 1.040 -7.441 1.328 -6.871 -99.200 -91.000 TRP6 25 1.020 -5.462 2.396 -7.588 -99.200 -91.000 HIS 47 0.900 -1.630 8.408 -4.463 -99.200 -91.000 TRP 50 1.040 2.748 20.651 -2.603 -99.200 -91.000 TRP6 50 1.020 1.888 21.981 -0.854 -99.200 -91.000 PHE 61 1.000 -2.082 2.326 -10.947 -99.200 -91.000 HIS 72 0.900 -6.476 -10.564 -10.384 -99.200 -91.000 PHE 74 1.000 0.769 -6.994 -3.935 -99.200 -91.000 PHE 90 1.000 -0.651 9.429 8.272 -99.200 -91.000 TYR 96 0.840 6.828 9.599 3.323 -99.200 -91.000 PHE 102 1.000 3.820 -4.970 -0.501 -99.200 -91.000 HIS 110 0.900 5.502 -3.197 11.491 -99.200 -91.000 TYR 122 0.840 10.892 12.135 0.353 -99.200 -91.000 TYR 124 0.840 6.831 3.215 3.820 -99.200 -91.000 PHE 125 1.000 8.140 11.150 -3.771 -99.200 -91.000 TYR 126 0.840 4.124 5.868 -6.576 -99.200 -91.000 PHE 148 1.000 6.780 -10.425 6.579 -99.200 -91.000 HIS 152 0.900 14.203 -20.899 4.428 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k8vA17 MET 1 HA 0.01 -0.06 0.13 -0.75 4.52 3.84 2k8vA17 MET 1 HB2 0.06 -0.00 0.03 -0.04 2.15 2.20 2k8vA17 MET 1 HB3 0.21 0.00 -0.08 -0.04 2.03 2.12 2k8vA17 MET 1 HG2 0.04 0.01 -0.01 -0.04 2.63 2.63 2k8vA17 MET 1 HG3 -0.11 -0.15 0.07 -0.04 2.56 2.33 2k8vA17 MET 1 HE3 -0.06 -0.01 0.02 -0.04 2.10 2.01 2k8vA17 HIS 2 H -0.11 0.08 0.03 -0.55 8.41 7.85 2k8vA17 HIS 2 HA 0.02 -0.03 0.39 -0.75 4.63 4.26 2k8vA17 HIS 2 HB2 0.09 0.24 0.07 -0.04 3.26 3.62 2k8vA17 HIS 2 HB3 0.09 -0.02 0.06 -0.04 3.20 3.28 2k8vA17 HIS 2 HD2 0.02 0.03 -0.22 -0.04 6.97 6.75 2k8vA17 HIS 2 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.70 2k8vA17 HIS 3 H 0.29 0.58 0.48 -0.55 8.41 9.22 2k8vA17 HIS 3 HA 0.11 0.10 0.67 -0.75 4.63 4.76 2k8vA17 HIS 3 HB2 0.03 -0.06 -0.18 -0.04 3.26 3.02 2k8vA17 HIS 3 HB3 0.02 0.00 -0.15 -0.04 3.20 3.03 2k8vA17 HIS 3 HD2 -0.57 -0.03 0.08 -0.04 6.97 6.40 2k8vA17 HIS 3 HE1 -0.03 -0.02 0.00 -0.04 7.75 7.65 2k8vA17 HIS 4 H 0.10 0.13 0.08 -0.55 8.41 8.18 2k8vA17 HIS 4 HA 0.06 0.21 0.84 -0.75 4.63 4.98 2k8vA17 HIS 4 HB2 0.06 0.00 0.03 -0.04 3.26 3.31 2k8vA17 HIS 4 HB3 0.05 0.03 0.02 -0.04 3.20 3.25 2k8vA17 HIS 4 HD2 0.09 -0.00 0.05 -0.04 6.97 7.07 2k8vA17 HIS 4 HE1 0.08 0.01 0.04 -0.04 7.75 7.83 2k8vA17 HIS 5 H -0.11 0.39 0.18 -0.55 8.41 8.34 2k8vA17 HIS 5 HA 0.02 0.08 0.53 -0.75 4.63 4.50 2k8vA17 HIS 5 HB2 -0.00 -0.01 -0.04 -0.04 3.26 3.17 2k8vA17 HIS 5 HB3 -0.10 0.12 -0.18 -0.04 3.20 3.00 2k8vA17 HIS 5 HD2 0.00 -0.01 -0.24 -0.04 6.97 6.69 2k8vA17 HIS 5 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.67 2k8vA17 HIS 6 H 0.17 0.20 0.09 -0.55 8.41 8.33 2k8vA17 HIS 6 HA -0.06 0.17 1.00 -0.75 4.63 4.98 2k8vA17 HIS 6 HB2 0.01 -0.01 0.13 -0.04 3.26 3.36 2k8vA17 HIS 6 HB3 -0.02 0.02 0.06 -0.04 3.20 3.22 2k8vA17 HIS 6 HD2 -0.04 0.03 0.02 -0.04 6.97 6.94 2k8vA17 HIS 6 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.67 2k8vA17 HIS 7 H 0.05 0.20 0.06 -0.55 8.41 8.18 2k8vA17 HIS 7 HA 0.05 0.16 0.61 -0.75 4.63 4.71 2k8vA17 HIS 7 HB2 0.14 -0.05 -0.31 -0.04 3.26 3.00 2k8vA17 HIS 7 HB3 0.07 0.01 0.08 -0.04 3.20 3.31 2k8vA17 HIS 7 HD2 0.05 -0.00 -0.01 -0.04 6.97 6.95 2k8vA17 HIS 7 HE1 0.01 -0.01 0.02 -0.04 7.75 7.72 2k8vA17 MET 8 H 0.07 0.17 0.13 -0.55 8.47 8.29 2k8vA17 MET 8 HA 0.05 0.16 0.71 -0.75 4.52 4.69 2k8vA17 MET 8 HB2 -0.00 -0.05 -0.18 -0.04 2.15 1.88 2k8vA17 MET 8 HB3 -0.01 0.14 0.01 -0.04 2.03 2.13 2k8vA17 MET 8 HG2 0.02 -0.18 0.18 -0.04 2.63 2.60 2k8vA17 MET 8 HG3 0.03 0.10 0.10 -0.04 2.56 2.75 2k8vA17 MET 8 HE3 -0.03 0.01 -0.03 -0.04 2.10 2.00 2k8vA17 SER 9 H 0.02 0.12 0.14 -0.55 8.46 8.20 2k8vA17 SER 9 HA 0.02 0.08 0.40 -0.75 4.49 4.25 2k8vA17 SER 9 HB2 0.03 -0.05 0.08 -0.04 3.95 3.97 2k8vA17 SER 9 HB3 0.03 0.07 0.13 -0.04 3.93 4.12 2k8vA17 ASP 10 H 0.04 0.16 0.12 -0.55 8.40 8.17 2k8vA17 ASP 10 HA 0.06 0.23 0.71 -0.75 4.63 4.87 2k8vA17 ASP 10 HB2 0.04 -0.01 0.16 -0.04 2.71 2.86 2k8vA17 ASP 10 HB3 0.04 0.03 0.24 -0.04 2.70 2.97 2k8vA17 GLY 11 H 0.05 0.14 -0.67 -0.55 8.43 7.41 2k8vA17 GLY 11 HA2 0.07 0.12 0.62 -0.51 4.01 4.32 2k8vA17 GLY 11 HA3 0.05 0.04 0.27 -0.51 4.01 3.86 2k8vA17 HIS 12 H 0.11 0.15 -0.13 -0.55 8.41 8.00 2k8vA17 HIS 12 HA -0.01 0.26 0.88 -0.75 4.63 5.01 2k8vA17 HIS 12 HB2 0.01 0.02 -0.20 -0.04 3.26 3.05 2k8vA17 HIS 12 HB3 -0.00 -0.07 -0.04 -0.04 3.20 3.04 2k8vA17 HIS 12 HD2 -0.01 -0.02 -0.06 -0.04 6.97 6.84 2k8vA17 HIS 12 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.71 2k8vA17 ASN 13 H 0.06 -0.03 0.08 -0.55 8.53 8.09 2k8vA17 ASN 13 HA -0.07 0.10 0.39 -0.75 4.76 4.42 2k8vA17 ASN 13 HB2 -0.14 0.26 -0.22 -0.04 2.88 2.75 2k8vA17 ASN 13 HB3 -0.05 -0.03 -0.10 -0.04 2.79 2.57 2k8vA17 ASN 13 HD21 -0.07 -0.00 -0.10 -0.04 7.03 6.82 2k8vA17 ASN 13 HD22 -0.09 0.00 -0.05 -0.04 7.74 7.56 2k8vA17 GLY 14 H 0.01 0.08 0.09 -0.55 8.43 8.07 2k8vA17 GLY 14 HA2 -0.10 0.12 0.42 -0.51 4.01 3.94 2k8vA17 GLY 14 HA3 -0.02 0.06 0.39 -0.51 4.01 3.93 2k8vA17 LEU 15 H -0.15 0.52 -0.22 -0.55 8.37 7.97 2k8vA17 LEU 15 HA 0.05 0.26 0.79 -0.75 4.35 4.70 2k8vA17 LEU 15 HB2 -0.03 0.02 0.09 -0.04 1.64 1.67 2k8vA17 LEU 15 HB3 0.03 -0.10 0.14 -0.04 1.64 1.68 2k8vA17 LEU 15 HG 0.27 -0.03 -0.01 -0.04 1.64 1.83 2k8vA17 LEU 15 HD13 0.32 -0.01 -0.14 -0.04 0.93 1.05 2k8vA17 LEU 15 HD23 0.08 -0.04 -0.19 -0.04 0.89 0.71 2k8vA17 GLY 16 H -0.89 0.14 0.06 -0.55 8.43 7.19 2k8vA17 GLY 16 HA2 -0.60 0.19 0.50 -0.51 4.01 3.59 2k8vA17 GLY 16 HA3 -2.51 -0.22 0.30 -0.51 4.01 1.06 2k8vA17 LYS 17 H -0.86 -0.14 0.06 -0.55 8.42 6.92 2k8vA17 LYS 17 HA -0.35 0.14 0.28 -0.75 4.32 3.63 2k8vA17 LYS 17 HB2 -0.23 0.33 -0.02 -0.04 1.87 1.91 2k8vA17 LYS 17 HB3 -0.80 -0.14 -0.22 -0.04 1.79 0.59 2k8vA17 LYS 17 HG2 -0.15 -0.01 -0.09 -0.04 1.46 1.18 2k8vA17 LYS 17 HG3 -0.40 0.02 -0.20 -0.04 1.46 0.83 2k8vA17 LYS 17 HD2 -0.13 0.10 0.07 -0.04 1.69 1.68 2k8vA17 LYS 17 HD3 -0.05 -0.05 0.01 -0.04 1.68 1.55 2k8vA17 LYS 17 HE2 -0.07 -0.04 0.02 -0.04 2.99 2.86 2k8vA17 LYS 17 HE3 -0.16 0.01 0.02 -0.04 2.99 2.82 2k8vA17 GLY 18 H -1.18 -0.19 0.09 -0.55 8.43 6.60 2k8vA17 GLY 18 HA2 -0.43 0.10 0.24 -0.51 4.01 3.41 2k8vA17 GLY 18 HA3 -0.56 0.21 0.62 -0.51 4.01 3.77 2k8vA17 PHE 19 H -0.63 -0.17 0.03 -0.55 8.34 7.02 2k8vA17 PHE 19 HA -0.05 0.29 0.83 -0.75 4.62 4.94 2k8vA17 PHE 19 HB2 -0.40 -0.22 0.02 -0.04 3.15 2.52 2k8vA17 PHE 19 HB3 -0.02 0.20 -0.36 -0.04 3.06 2.84 2k8vA17 PHE 19 HD2 -0.30 0.07 -0.13 -0.04 7.28 6.88 2k8vA17 PHE 19 HE2 -0.44 0.06 -0.18 -0.04 7.38 6.78 2k8vA17 PHE 19 HZ -0.33 0.03 -0.18 -0.04 7.32 6.80 2k8vA17 GLY 20 H -0.21 -0.08 0.02 -0.55 8.43 7.62 2k8vA17 GLY 20 HA2 0.56 0.30 0.50 -0.51 4.01 4.86 2k8vA17 GLY 20 HA3 0.92 -0.11 0.28 -0.51 4.01 4.58 2k8vA17 ASP 21 H 0.78 -0.02 -0.11 -0.55 8.40 8.50 2k8vA17 ASP 21 HA 0.09 0.11 0.38 -0.75 4.63 4.46 2k8vA17 ASP 21 HB2 0.37 -0.05 -0.24 -0.04 2.71 2.75 2k8vA17 ASP 21 HB3 0.39 0.06 -0.02 -0.04 2.70 3.09 2k8vA17 HIS 22 H 0.58 0.27 -0.05 -0.55 8.41 8.67 2k8vA17 HIS 22 HA 0.60 0.07 0.71 -0.75 4.63 5.26 2k8vA17 HIS 22 HB2 0.16 0.06 0.01 -0.04 3.26 3.45 2k8vA17 HIS 22 HB3 0.19 0.05 -0.17 -0.04 3.20 3.22 2k8vA17 HIS 22 HD2 0.08 0.03 0.00 -0.04 6.97 7.04 2k8vA17 HIS 22 HE1 0.09 0.03 -0.01 -0.04 7.75 7.82 2k8vA17 ILE 23 H -0.46 0.03 -0.16 -0.55 8.25 7.10 2k8vA17 ILE 23 HA -0.31 0.33 0.57 -0.75 4.18 4.01 2k8vA17 ILE 23 HB -0.27 -0.27 -0.03 -0.04 1.89 1.28 2k8vA17 ILE 23 HG12 -0.08 0.11 -0.17 -0.04 1.49 1.31 2k8vA17 ILE 23 HG13 -0.23 0.47 0.22 -0.04 1.21 1.63 2k8vA17 ILE 23 HG23 -0.30 0.04 -0.11 -0.04 0.93 0.52 2k8vA17 ILE 23 HD13 0.23 -0.06 -0.29 -0.04 0.88 0.72 2k8vA17 HIS 24 H -1.79 0.15 -0.00 -0.55 8.41 6.21 2k8vA17 HIS 24 HA -0.50 0.15 0.49 -0.75 4.63 4.02 2k8vA17 HIS 24 HB2 -1.71 -0.05 0.07 -0.04 3.26 1.53 2k8vA17 HIS 24 HB3 -0.38 0.03 0.12 -0.04 3.20 2.92 2k8vA17 HIS 24 HD2 -0.00 -0.03 -0.06 -0.04 6.97 6.83 2k8vA17 HIS 24 HE1 -0.01 0.07 -0.12 -0.04 7.75 7.65 2k8vA17 TRP 25 H -0.59 0.20 -0.88 -0.55 7.97 6.16 2k8vA17 TRP 25 HA 0.03 -0.28 0.46 -0.75 4.62 4.09 2k8vA17 TRP 25 HB2 0.03 0.31 -0.25 -0.04 3.23 3.28 2k8vA17 TRP 25 HB3 0.04 0.20 0.20 -0.04 3.23 3.64 2k8vA17 TRP 25 HD1 0.07 0.23 -0.29 -0.04 7.22 7.19 2k8vA17 TRP 25 HE1 0.12 -0.02 -0.86 -0.04 10.20 9.40 2k8vA17 TRP 25 HE3 0.08 0.35 -0.04 -0.04 7.59 7.94 2k8vA17 TRP 25 HZ2 0.15 -0.09 -0.03 -0.04 7.44 7.43 2k8vA17 TRP 25 HZ3 -0.19 0.10 -0.05 -0.04 7.13 6.95 2k8vA17 TRP 25 HH2 -2.03 0.09 -0.03 -0.04 7.19 5.18 2k8vA17 ARG 26 H -0.11 0.16 0.09 -0.55 8.46 8.05 2k8vA17 ARG 26 HA 0.12 0.02 0.35 -0.75 4.34 4.07 2k8vA17 ARG 26 HB2 -0.09 0.06 0.23 -0.04 1.90 2.06 2k8vA17 ARG 26 HB3 -0.02 0.06 -0.03 -0.04 1.80 1.77 2k8vA17 ARG 26 HG2 0.04 -0.04 0.05 -0.04 1.67 1.67 2k8vA17 ARG 26 HG3 -0.00 -0.04 -0.02 -0.04 1.67 1.57 2k8vA17 ARG 26 HD2 -0.09 0.06 -0.01 -0.04 3.22 3.14 2k8vA17 ARG 26 HD3 -0.03 -0.02 -0.12 -0.04 3.22 3.01 2k8vA17 THR 27 H 0.05 0.14 -0.48 -0.55 8.28 7.44 2k8vA17 THR 27 HA 0.05 0.03 0.30 -0.75 4.39 4.02 2k8vA17 THR 27 HB 0.03 -0.10 0.41 -0.04 4.32 4.62 2k8vA17 THR 27 HG23 0.02 -0.04 0.12 -0.04 1.22 1.29 2k8vA17 LEU 28 H 0.01 0.23 0.11 -0.55 8.37 8.17 2k8vA17 LEU 28 HA -0.01 0.10 0.39 -0.75 4.35 4.07 2k8vA17 LEU 28 HB2 -0.00 0.01 0.09 -0.04 1.64 1.69 2k8vA17 LEU 28 HB3 -0.01 0.11 -0.02 -0.04 1.64 1.68 2k8vA17 LEU 28 HG -0.02 -0.04 -0.12 -0.04 1.64 1.42 2k8vA17 LEU 28 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 2k8vA17 LEU 28 HD23 -0.02 0.02 -0.16 -0.04 0.89 0.69 2k8vA17 GLU 29 H 0.00 0.07 -0.17 -0.55 8.60 7.95 2k8vA17 GLU 29 HA -0.01 0.14 0.39 -0.75 4.29 4.06 2k8vA17 GLU 29 HB2 -0.00 -0.02 0.13 -0.04 2.09 2.16 2k8vA17 GLU 29 HB3 -0.00 0.02 0.06 -0.04 1.99 2.03 2k8vA17 GLU 29 HG2 -0.01 0.03 0.05 -0.04 2.34 2.36 2k8vA17 GLU 29 HG3 -0.02 0.03 0.03 -0.04 2.34 2.33 2k8vA17 ASP 30 H 0.01 0.16 -0.11 -0.55 8.40 7.91 2k8vA17 ASP 30 HA -0.00 0.15 0.59 -0.75 4.63 4.62 2k8vA17 ASP 30 HB2 0.01 0.00 0.10 -0.04 2.71 2.79 2k8vA17 ASP 30 HB3 0.01 0.07 -0.08 -0.04 2.70 2.65 2k8vA17 GLY 31 H -0.00 0.28 -0.33 -0.55 8.43 7.84 2k8vA17 GLY 31 HA2 -0.03 0.08 0.40 -0.51 4.01 3.95 2k8vA17 GLY 31 HA3 -0.02 0.14 0.20 -0.51 4.01 3.82 2k8vA17 LYS 32 H -0.01 0.38 -0.18 -0.55 8.42 8.05 2k8vA17 LYS 32 HA -0.01 0.09 0.42 -0.75 4.32 4.07 2k8vA17 LYS 32 HB2 -0.01 -0.13 0.11 -0.04 1.87 1.79 2k8vA17 LYS 32 HB3 -0.01 0.13 0.12 -0.04 1.79 1.99 2k8vA17 LYS 32 HG2 -0.01 0.01 -0.16 -0.04 1.46 1.26 2k8vA17 LYS 32 HG3 -0.01 -0.07 -0.11 -0.04 1.46 1.22 2k8vA17 LYS 32 HD2 -0.01 0.03 0.07 -0.04 1.69 1.73 2k8vA17 LYS 32 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 2k8vA17 LYS 32 HE2 -0.01 -0.00 -0.10 -0.04 2.99 2.84 2k8vA17 LYS 32 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2k8vA17 LYS 33 H -0.01 0.34 -0.21 -0.55 8.42 7.99 2k8vA17 LYS 33 HA -0.00 0.05 0.36 -0.75 4.32 3.97 2k8vA17 LYS 33 HB2 -0.01 0.15 0.20 -0.04 1.87 2.17 2k8vA17 LYS 33 HB3 -0.01 -0.01 0.10 -0.04 1.79 1.84 2k8vA17 LYS 33 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.46 2k8vA17 LYS 33 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.44 2k8vA17 LYS 33 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.60 2k8vA17 LYS 33 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.59 2k8vA17 LYS 33 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.89 2k8vA17 LYS 33 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2k8vA17 GLU 34 H -0.01 0.24 -0.62 -0.55 8.60 7.66 2k8vA17 GLU 34 HA -0.01 0.09 0.72 -0.75 4.29 4.33 2k8vA17 GLU 34 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.06 2k8vA17 GLU 34 HB3 -0.03 0.14 0.09 -0.04 1.99 2.16 2k8vA17 GLU 34 HG2 -0.04 0.05 -0.11 -0.04 2.34 2.20 2k8vA17 GLU 34 HG3 -0.02 -0.09 0.11 -0.04 2.34 2.31 2k8vA17 ALA 35 H -0.01 0.30 -0.22 -0.55 8.40 7.92 2k8vA17 ALA 35 HA 0.01 -0.04 0.45 -0.75 4.34 4.00 2k8vA17 ALA 35 HB3 -0.00 0.04 0.13 -0.04 1.41 1.54 2k8vA17 ALA 36 H -0.00 0.32 -0.52 -0.55 8.40 7.66 2k8vA17 ALA 36 HA 0.01 0.09 0.43 -0.75 4.34 4.12 2k8vA17 ALA 36 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 2k8vA17 ALA 37 H 0.00 0.17 -0.24 -0.55 8.40 7.79 2k8vA17 ALA 37 HA 0.01 0.01 0.37 -0.75 4.34 3.97 2k8vA17 ALA 37 HB3 0.00 -0.00 0.17 -0.04 1.41 1.54 2k8vA17 SER 38 H 0.00 0.27 0.02 -0.55 8.46 8.21 2k8vA17 SER 38 HA 0.01 0.07 0.53 -0.75 4.49 4.35 2k8vA17 SER 38 HB2 0.01 -0.01 0.06 -0.04 3.95 3.97 2k8vA17 SER 38 HB3 0.02 0.02 0.07 -0.04 3.93 4.00 2k8vA17 GLY 39 H 0.01 0.10 -0.43 -0.55 8.43 7.57 2k8vA17 GLY 39 HA2 0.02 0.10 0.38 -0.51 4.01 3.99 2k8vA17 GLY 39 HA3 0.02 0.03 0.64 -0.51 4.01 4.20 2k8vA17 LEU 40 H 0.03 -0.02 0.07 -0.55 8.37 7.90 2k8vA17 LEU 40 HA 0.07 0.12 0.65 -0.75 4.35 4.44 2k8vA17 LEU 40 HB2 0.19 0.09 0.32 -0.04 1.64 2.20 2k8vA17 LEU 40 HB3 0.08 0.05 0.08 -0.04 1.64 1.80 2k8vA17 LEU 40 HG 0.03 -0.09 0.18 -0.04 1.64 1.72 2k8vA17 LEU 40 HD13 0.07 0.04 -0.05 -0.04 0.93 0.95 2k8vA17 LEU 40 HD23 -0.00 0.01 -0.15 -0.04 0.89 0.71 2k8vA17 PRO 41 HA -0.03 0.02 0.46 -0.51 4.44 4.37 2k8vA17 PRO 41 HB2 0.06 0.06 0.07 -0.04 2.28 2.43 2k8vA17 PRO 41 HB3 -0.08 0.08 0.18 -0.04 2.02 2.15 2k8vA17 PRO 41 HG2 -0.08 -0.04 -0.10 -0.04 2.03 1.77 2k8vA17 PRO 41 HG3 -0.06 0.01 -0.19 -0.04 2.03 1.74 2k8vA17 PRO 41 HD2 0.12 0.18 0.24 -0.04 3.68 4.19 2k8vA17 PRO 41 HD3 0.03 0.15 0.21 -0.04 3.65 4.01 2k8vA17 LEU 42 H -0.09 0.27 0.02 -0.55 8.37 8.02 2k8vA17 LEU 42 HA -0.15 0.51 1.03 -0.75 4.35 4.99 2k8vA17 LEU 42 HB2 -0.08 -0.10 -0.13 -0.04 1.64 1.29 2k8vA17 LEU 42 HB3 -0.11 -0.03 -0.18 -0.04 1.64 1.28 2k8vA17 LEU 42 HG -0.06 0.08 -0.16 -0.04 1.64 1.46 2k8vA17 LEU 42 HD13 -0.03 -0.01 -0.34 -0.04 0.93 0.51 2k8vA17 LEU 42 HD23 -0.04 -0.05 -0.20 -0.04 0.89 0.56 2k8vA17 MET 43 H -0.26 0.41 0.40 -0.55 8.47 8.46 2k8vA17 MET 43 HA -0.59 0.20 1.01 -0.75 4.52 4.39 2k8vA17 MET 43 HB2 -1.44 0.10 -0.17 -0.04 2.15 0.60 2k8vA17 MET 43 HB3 -0.37 -0.10 -0.05 -0.04 2.03 1.47 2k8vA17 MET 43 HG2 -0.10 -0.12 -0.20 -0.04 2.63 2.17 2k8vA17 MET 43 HG3 -0.40 0.07 0.06 -0.04 2.56 2.25 2k8vA17 MET 43 HE3 -0.15 0.01 -0.18 -0.04 2.10 1.74 2k8vA17 VAL 44 H -0.25 0.74 0.34 -0.55 8.24 8.52 2k8vA17 VAL 44 HA -0.05 0.16 1.04 -0.75 4.13 4.53 2k8vA17 VAL 44 HB -0.11 0.06 0.09 -0.04 2.12 2.12 2k8vA17 VAL 44 HG13 -0.00 0.05 -0.08 -0.04 0.97 0.90 2k8vA17 VAL 44 HG23 -0.08 -0.04 -0.38 -0.04 0.95 0.41 2k8vA17 ILE 45 H 0.04 0.63 0.05 -0.55 8.25 8.42 2k8vA17 ILE 45 HA -0.09 0.12 0.97 -0.75 4.18 4.43 2k8vA17 ILE 45 HB 0.22 0.05 0.12 -0.04 1.89 2.25 2k8vA17 ILE 45 HG12 -0.15 0.05 -0.12 -0.04 1.49 1.23 2k8vA17 ILE 45 HG13 0.07 -0.07 -0.30 -0.04 1.21 0.86 2k8vA17 ILE 45 HG23 0.05 0.00 -0.17 -0.04 0.93 0.78 2k8vA17 ILE 45 HD13 -0.52 -0.01 -0.06 -0.04 0.88 0.25 2k8vA17 ILE 46 H -0.10 0.51 -0.10 -0.55 8.25 8.01 2k8vA17 ILE 46 HA -0.00 0.33 1.05 -0.75 4.18 4.80 2k8vA17 ILE 46 HB 0.04 -0.04 -0.08 -0.04 1.89 1.78 2k8vA17 ILE 46 HG12 0.08 -0.06 -0.10 -0.04 1.49 1.37 2k8vA17 ILE 46 HG13 0.02 -0.14 -0.28 -0.04 1.21 0.78 2k8vA17 ILE 46 HG23 0.05 -0.03 -0.13 -0.04 0.93 0.78 2k8vA17 ILE 46 HD13 0.13 0.03 -0.03 -0.04 0.88 0.98 2k8vA17 HIS 47 H 0.14 0.37 0.19 -0.55 8.41 8.56 2k8vA17 HIS 47 HA 0.09 0.40 0.93 -0.75 4.63 5.29 2k8vA17 HIS 47 HB2 0.12 -0.01 0.13 -0.04 3.26 3.46 2k8vA17 HIS 47 HB3 0.08 -0.09 0.00 -0.04 3.20 3.15 2k8vA17 HIS 47 HD2 0.18 0.13 -0.12 -0.04 6.97 7.12 2k8vA17 HIS 47 HE1 0.19 -0.05 -0.18 -0.04 7.75 7.66 2k8vA17 LYS 48 H 0.04 0.34 0.08 -0.55 8.42 8.33 2k8vA17 LYS 48 HA -0.01 0.08 1.12 -0.75 4.32 4.76 2k8vA17 LYS 48 HB2 -0.09 -0.04 0.44 -0.04 1.87 2.14 2k8vA17 LYS 48 HB3 -0.14 0.11 0.13 -0.04 1.79 1.84 2k8vA17 LYS 48 HG2 -0.04 -0.08 0.08 -0.04 1.46 1.38 2k8vA17 LYS 48 HG3 -0.12 -0.01 -0.02 -0.04 1.46 1.26 2k8vA17 LYS 48 HD2 -0.09 -0.00 0.08 -0.04 1.69 1.64 2k8vA17 LYS 48 HD3 -0.12 0.08 0.08 -0.04 1.68 1.67 2k8vA17 LYS 48 HE2 -0.04 0.07 0.31 -0.04 2.99 3.29 2k8vA17 LYS 48 HE3 -0.03 -0.08 0.17 -0.04 2.99 3.01 2k8vA17 SER 49 H -0.10 0.02 0.23 -0.55 8.46 8.06 2k8vA17 SER 49 HA -0.22 0.02 0.38 -0.75 4.49 3.92 2k8vA17 SER 49 HB2 -0.44 0.28 -0.37 -0.04 3.95 3.38 2k8vA17 SER 49 HB3 -1.13 -0.07 0.15 -0.04 3.93 2.84 2k8vA17 TRP 50 H -0.67 0.13 0.12 -0.55 7.97 7.01 2k8vA17 TRP 50 HA 0.03 0.09 0.44 -0.75 4.62 4.42 2k8vA17 TRP 50 HB2 0.02 0.01 0.15 -0.04 3.23 3.37 2k8vA17 TRP 50 HB3 0.02 0.02 0.14 -0.04 3.23 3.36 2k8vA17 TRP 50 HD1 0.01 -0.04 0.15 -0.04 7.22 7.30 2k8vA17 TRP 50 HE1 0.01 0.01 0.04 -0.04 10.20 10.22 2k8vA17 TRP 50 HE3 0.01 -0.01 0.08 -0.04 7.59 7.63 2k8vA17 TRP 50 HZ2 0.01 0.02 0.03 -0.04 7.44 7.46 2k8vA17 TRP 50 HZ3 0.00 0.02 0.04 -0.04 7.13 7.15 2k8vA17 TRP 50 HH2 0.00 0.03 0.03 -0.04 7.19 7.21 2k8vA17 CYS 51 H 0.07 0.73 0.28 -0.55 8.50 9.03 2k8vA17 CYS 51 HA 0.09 0.06 0.63 -0.75 4.58 4.61 2k8vA17 CYS 51 HB2 0.08 0.12 0.03 -0.04 2.97 3.17 2k8vA17 CYS 51 HB3 0.08 0.22 -0.01 -0.04 2.97 3.21 2k8vA17 GLY 52 H 0.12 0.20 0.26 -0.55 8.43 8.46 2k8vA17 GLY 52 HA2 0.03 0.21 0.86 -0.51 4.01 4.60 2k8vA17 GLY 52 HA3 0.05 0.16 0.36 -0.51 4.01 4.06 2k8vA17 ALA 53 H -0.01 0.15 0.15 -0.55 8.40 8.14 2k8vA17 ALA 53 HA -0.37 0.02 0.40 -0.75 4.34 3.63 2k8vA17 ALA 53 HB3 -0.71 0.06 0.12 -0.04 1.41 0.84 2k8vA17 CYS 54 H -0.10 -0.01 -0.98 -0.55 8.50 6.86 2k8vA17 CYS 54 HA -0.66 0.15 0.77 -0.75 4.58 4.09 2k8vA17 CYS 54 HB2 -0.33 0.06 -0.12 -0.04 2.97 2.54 2k8vA17 CYS 54 HB3 -0.40 0.04 -0.12 -0.04 2.97 2.45 2k8vA17 LYS 55 H -0.09 0.03 -0.12 -0.55 8.42 7.68 2k8vA17 LYS 55 HA 0.01 0.12 0.42 -0.75 4.32 4.11 2k8vA17 LYS 55 HB2 0.01 0.13 0.29 -0.04 1.87 2.26 2k8vA17 LYS 55 HB3 -0.01 -0.00 0.16 -0.04 1.79 1.90 2k8vA17 LYS 55 HG2 0.02 -0.00 0.05 -0.04 1.46 1.49 2k8vA17 LYS 55 HG3 0.04 0.03 0.08 -0.04 1.46 1.56 2k8vA17 LYS 55 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 2k8vA17 LYS 55 HD3 0.02 0.01 -0.00 -0.04 1.68 1.66 2k8vA17 LYS 55 HE2 0.03 0.01 -0.00 -0.04 2.99 2.98 2k8vA17 LYS 55 HE3 0.05 0.02 0.01 -0.04 2.99 3.02 2k8vA17 ALA 56 H -0.11 0.52 -0.11 -0.55 8.40 8.17 2k8vA17 ALA 56 HA -0.03 0.16 0.50 -0.75 4.34 4.22 2k8vA17 ALA 56 HB3 -0.06 0.01 0.01 -0.04 1.41 1.34 2k8vA17 LEU 57 H -0.25 0.12 -0.68 -0.55 8.37 7.01 2k8vA17 LEU 57 HA 0.04 -0.13 0.37 -0.75 4.35 3.87 2k8vA17 LEU 57 HB2 -0.99 0.23 0.18 -0.04 1.64 1.01 2k8vA17 LEU 57 HB3 -0.67 -0.08 -0.03 -0.04 1.64 0.81 2k8vA17 LEU 57 HG -0.15 0.16 0.16 -0.04 1.64 1.78 2k8vA17 LEU 57 HD13 0.23 -0.03 -0.02 -0.04 0.93 1.07 2k8vA17 LEU 57 HD23 0.09 -0.11 -0.03 -0.04 0.89 0.81 2k8vA17 LYS 58 H -0.07 0.36 -0.49 -0.55 8.42 7.66 2k8vA17 LYS 58 HA 0.35 0.04 0.51 -0.75 4.32 4.47 2k8vA17 LYS 58 HB2 0.09 0.22 0.22 -0.04 1.87 2.36 2k8vA17 LYS 58 HB3 0.10 -0.02 0.09 -0.04 1.79 1.92 2k8vA17 LYS 58 HG2 0.20 0.25 0.23 -0.04 1.46 2.09 2k8vA17 LYS 58 HG3 0.44 -0.05 0.11 -0.04 1.46 1.91 2k8vA17 LYS 58 HD2 0.06 -0.04 0.06 -0.04 1.69 1.74 2k8vA17 LYS 58 HD3 0.08 -0.03 0.06 -0.04 1.68 1.75 2k8vA17 LYS 58 HE2 0.10 0.02 0.15 -0.04 2.99 3.22 2k8vA17 LYS 58 HE3 0.06 0.01 0.11 -0.04 2.99 3.13 2k8vA17 PRO 59 HA 0.07 0.14 0.49 -0.51 4.44 4.62 2k8vA17 PRO 59 HB2 0.03 0.01 0.03 -0.04 2.28 2.32 2k8vA17 PRO 59 HB3 0.04 0.04 0.11 -0.04 2.02 2.17 2k8vA17 PRO 59 HG2 0.03 0.03 0.05 -0.04 2.03 2.10 2k8vA17 PRO 59 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 2k8vA17 PRO 59 HD2 0.03 0.15 -0.01 -0.04 3.68 3.81 2k8vA17 PRO 59 HD3 0.05 0.16 0.19 -0.04 3.65 4.01 2k8vA17 LYS 60 H 0.08 0.35 -0.33 -0.55 8.42 7.96 2k8vA17 LYS 60 HA 0.04 0.21 0.81 -0.75 4.32 4.62 2k8vA17 LYS 60 HB2 0.03 -0.10 0.07 -0.04 1.87 1.83 2k8vA17 LYS 60 HB3 0.03 0.13 0.08 -0.04 1.79 1.99 2k8vA17 LYS 60 HG2 0.09 0.01 0.16 -0.04 1.46 1.68 2k8vA17 LYS 60 HG3 0.11 -0.08 -0.19 -0.04 1.46 1.25 2k8vA17 LYS 60 HD2 -0.01 -0.05 -0.69 -0.04 1.69 0.90 2k8vA17 LYS 60 HD3 0.06 -0.29 -0.04 -0.04 1.68 1.37 2k8vA17 LYS 60 HE2 -0.01 -0.06 0.00 -0.04 2.99 2.88 2k8vA17 LYS 60 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 2k8vA17 PHE 61 H 0.22 0.46 0.09 -0.55 8.34 8.56 2k8vA17 PHE 61 HA 0.09 -0.04 0.41 -0.75 4.62 4.33 2k8vA17 PHE 61 HB2 0.09 -0.13 0.19 -0.04 3.15 3.26 2k8vA17 PHE 61 HB3 0.21 0.21 -0.03 -0.04 3.06 3.41 2k8vA17 PHE 61 HD2 0.22 0.06 -0.15 -0.04 7.28 7.37 2k8vA17 PHE 61 HE2 0.17 -0.01 -0.05 -0.04 7.38 7.45 2k8vA17 PHE 61 HZ -0.00 -0.03 -0.04 -0.04 7.32 7.21 2k8vA17 ALA 62 H 0.20 0.23 -0.67 -0.55 8.40 7.62 2k8vA17 ALA 62 HA 0.21 0.10 0.36 -0.75 4.34 4.25 2k8vA17 ALA 62 HB3 0.10 0.10 0.08 -0.04 1.41 1.65 2k8vA17 GLU 63 H 0.04 0.51 -0.83 -0.55 8.60 7.78 2k8vA17 GLU 63 HA -0.00 0.08 0.49 -0.75 4.29 4.10 2k8vA17 GLU 63 HB2 0.00 0.07 0.19 -0.04 2.09 2.31 2k8vA17 GLU 63 HB3 -0.05 -0.03 0.06 -0.04 1.99 1.93 2k8vA17 GLU 63 HG2 -0.03 -0.05 0.03 -0.04 2.34 2.24 2k8vA17 GLU 63 HG3 -0.03 -0.07 0.18 -0.04 2.34 2.37 2k8vA17 SER 64 H -0.14 0.84 -0.40 -0.55 8.46 8.21 2k8vA17 SER 64 HA -0.26 -0.05 0.35 -0.75 4.49 3.78 2k8vA17 SER 64 HB2 -0.24 0.23 0.06 -0.04 3.95 3.95 2k8vA17 SER 64 HB3 -0.36 -0.13 0.04 -0.04 3.93 3.44 2k8vA17 THR 65 H -0.03 0.23 -1.31 -0.55 8.28 6.63 2k8vA17 THR 65 HA 0.02 0.05 0.30 -0.75 4.39 4.00 2k8vA17 THR 65 HB -0.01 0.00 0.02 -0.04 4.32 4.29 2k8vA17 THR 65 HG23 0.02 0.00 0.04 -0.04 1.22 1.24 2k8vA17 GLU 66 H -0.06 0.34 -0.24 -0.55 8.60 8.09 2k8vA17 GLU 66 HA -0.06 0.16 0.60 -0.75 4.29 4.24 2k8vA17 GLU 66 HB2 -0.05 0.06 0.12 -0.04 2.09 2.17 2k8vA17 GLU 66 HB3 -0.06 0.01 -0.05 -0.04 1.99 1.85 2k8vA17 GLU 66 HG2 -0.05 0.02 0.06 -0.04 2.34 2.33 2k8vA17 GLU 66 HG3 -0.03 0.01 0.01 -0.04 2.34 2.28 2k8vA17 ILE 67 H -0.11 0.02 -0.20 -0.55 8.25 7.41 2k8vA17 ILE 67 HA -0.11 0.03 0.48 -0.75 4.18 3.83 2k8vA17 ILE 67 HB -0.25 0.04 0.14 -0.04 1.89 1.78 2k8vA17 ILE 67 HG12 -0.11 0.06 -0.00 -0.04 1.49 1.39 2k8vA17 ILE 67 HG13 -0.17 -0.02 0.04 -0.04 1.21 1.02 2k8vA17 ILE 67 HG23 -0.08 -0.01 0.03 -0.04 0.93 0.83 2k8vA17 ILE 67 HD13 -0.28 -0.00 -0.04 -0.04 0.88 0.51 2k8vA17 SER 68 H -0.07 0.41 -0.67 -0.55 8.46 7.58 2k8vA17 SER 68 HA -0.10 -0.00 0.42 -0.75 4.49 4.06 2k8vA17 SER 68 HB2 -0.01 0.08 0.09 -0.04 3.95 4.07 2k8vA17 SER 68 HB3 -0.04 0.06 -0.02 -0.04 3.93 3.89 2k8vA17 GLU 69 H -0.11 0.26 -0.20 -0.55 8.60 8.00 2k8vA17 GLU 69 HA -0.46 0.17 0.73 -0.75 4.29 3.97 2k8vA17 GLU 69 HB2 -0.13 0.05 0.07 -0.04 2.09 2.04 2k8vA17 GLU 69 HB3 -0.22 0.00 0.11 -0.04 1.99 1.84 2k8vA17 GLU 69 HG2 -0.09 0.09 0.10 -0.04 2.34 2.39 2k8vA17 GLU 69 HG3 -0.10 -0.02 0.03 -0.04 2.34 2.21 2k8vA17 LEU 70 H -0.11 0.21 -0.13 -0.55 8.37 7.79 2k8vA17 LEU 70 HA -0.09 0.14 0.51 -0.75 4.35 4.15 2k8vA17 LEU 70 HB2 -0.09 0.17 0.08 -0.04 1.64 1.75 2k8vA17 LEU 70 HB3 -0.11 -0.05 0.05 -0.04 1.64 1.49 2k8vA17 LEU 70 HG -0.06 0.06 -0.02 -0.04 1.64 1.57 2k8vA17 LEU 70 HD13 -0.06 0.01 -0.05 -0.04 0.93 0.79 2k8vA17 LEU 70 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.71 2k8vA17 SER 71 H -0.17 0.45 0.06 -0.55 8.46 8.26 2k8vA17 SER 71 HA -0.60 0.01 0.25 -0.75 4.49 3.40 2k8vA17 SER 71 HB2 -0.23 0.30 0.13 -0.04 3.95 4.11 2k8vA17 SER 71 HB3 -0.44 0.02 -0.03 -0.04 3.93 3.45 2k8vA17 HIS 72 H -0.03 0.05 -1.38 -0.55 8.41 6.51 2k8vA17 HIS 72 HA -0.17 0.03 0.33 -0.75 4.63 4.06 2k8vA17 HIS 72 HB2 -0.11 0.35 -0.00 -0.04 3.26 3.45 2k8vA17 HIS 72 HB3 -0.08 -0.04 0.02 -0.04 3.20 3.05 2k8vA17 HIS 72 HD2 -0.15 0.14 0.06 -0.04 6.97 6.98 2k8vA17 HIS 72 HE1 -0.01 -0.06 0.03 -0.04 7.75 7.66 2k8vA17 ASN 73 H -0.23 0.32 -0.66 -0.55 8.53 7.41 2k8vA17 ASN 73 HA -0.02 0.03 0.43 -0.75 4.76 4.44 2k8vA17 ASN 73 HB2 0.07 0.08 0.12 -0.04 2.88 3.11 2k8vA17 ASN 73 HB3 -0.03 -0.04 0.10 -0.04 2.79 2.77 2k8vA17 ASN 73 HD21 -0.98 -0.20 -0.16 -0.04 7.03 5.66 2k8vA17 ASN 73 HD22 -1.50 0.11 -0.22 -0.04 7.74 6.09 2k8vA17 PHE 74 H -0.38 0.67 -0.34 -0.55 8.34 7.73 2k8vA17 PHE 74 HA -0.05 0.04 0.29 -0.75 4.62 4.14 2k8vA17 PHE 74 HB2 -0.03 0.26 0.10 -0.04 3.15 3.44 2k8vA17 PHE 74 HB3 0.02 0.22 0.06 -0.04 3.06 3.32 2k8vA17 PHE 74 HD2 -0.07 0.09 -0.41 -0.04 7.28 6.85 2k8vA17 PHE 74 HE2 -0.11 -0.06 -0.20 -0.04 7.38 6.97 2k8vA17 PHE 74 HZ 0.11 -0.11 -0.11 -0.04 7.32 7.17 2k8vA17 VAL 75 H 0.22 0.51 0.17 -0.55 8.24 8.60 2k8vA17 VAL 75 HA -0.11 0.18 0.96 -0.75 4.13 4.40 2k8vA17 VAL 75 HB -0.06 0.09 -0.09 -0.04 2.12 2.02 2k8vA17 VAL 75 HG13 -0.02 0.08 -0.01 -0.04 0.97 0.99 2k8vA17 VAL 75 HG23 -0.08 -0.06 0.04 -0.04 0.95 0.82 2k8vA17 MET 76 H -0.21 0.26 0.24 -0.55 8.47 8.21 2k8vA17 MET 76 HA -0.16 0.10 1.06 -0.75 4.52 4.78 2k8vA17 MET 76 HB2 -0.28 -0.24 -0.01 -0.04 2.15 1.57 2k8vA17 MET 76 HB3 -0.09 -0.05 -0.16 -0.04 2.03 1.69 2k8vA17 MET 76 HG2 -0.41 0.01 -0.19 -0.04 2.63 2.00 2k8vA17 MET 76 HG3 -0.03 0.12 -0.59 -0.04 2.56 2.03 2k8vA17 MET 76 HE3 -0.47 -0.01 -0.29 -0.04 2.10 1.29 2k8vA17 VAL 77 H -0.05 0.34 -0.01 -0.55 8.24 7.97 2k8vA17 VAL 77 HA 0.07 -0.05 0.68 -0.75 4.13 4.08 2k8vA17 VAL 77 HB -0.02 0.17 0.08 -0.04 2.12 2.30 2k8vA17 VAL 77 HG13 0.04 0.01 -0.17 -0.04 0.97 0.80 2k8vA17 VAL 77 HG23 0.00 0.04 -0.24 -0.04 0.95 0.71 2k8vA17 ASN 78 H 0.30 0.09 0.29 -0.55 8.53 8.66 2k8vA17 ASN 78 HA 0.20 0.21 1.12 -0.75 4.76 5.54 2k8vA17 ASN 78 HB2 0.64 -0.13 0.22 -0.04 2.88 3.58 2k8vA17 ASN 78 HB3 0.93 -0.07 0.36 -0.04 2.79 3.97 2k8vA17 ASN 78 HD21 0.31 0.42 0.27 -0.04 7.03 7.99 2k8vA17 ASN 78 HD22 0.43 -0.16 -0.16 -0.04 7.74 7.81 2k8vA17 LEU 79 H 0.12 0.21 0.17 -0.55 8.37 8.32 2k8vA17 LEU 79 HA 0.09 0.30 0.99 -0.75 4.35 4.96 2k8vA17 LEU 79 HB2 0.06 -0.09 0.17 -0.04 1.64 1.74 2k8vA17 LEU 79 HB3 0.07 0.04 -0.12 -0.04 1.64 1.60 2k8vA17 LEU 79 HG 0.08 -0.02 -0.04 -0.04 1.64 1.62 2k8vA17 LEU 79 HD13 0.08 -0.02 -0.21 -0.04 0.93 0.75 2k8vA17 LEU 79 HD23 0.06 0.01 -0.11 -0.04 0.89 0.81 2k8vA17 GLU 80 H 0.05 0.14 0.23 -0.55 8.60 8.47 2k8vA17 GLU 80 HA 0.06 0.20 0.77 -0.75 4.29 4.56 2k8vA17 GLU 80 HB2 0.03 0.07 0.02 -0.04 2.09 2.17 2k8vA17 GLU 80 HB3 0.02 -0.15 0.22 -0.04 1.99 2.03 2k8vA17 GLU 80 HG2 0.04 -0.00 0.12 -0.04 2.34 2.46 2k8vA17 GLU 80 HG3 0.07 0.18 0.28 -0.04 2.34 2.84 2k8vA17 ASP 81 H 0.00 0.26 0.20 -0.55 8.40 8.32 2k8vA17 ASP 81 HA -0.02 0.06 0.39 -0.75 4.63 4.30 2k8vA17 ASP 81 HB2 -0.02 0.09 0.04 -0.04 2.71 2.79 2k8vA17 ASP 81 HB3 -0.03 0.00 0.17 -0.04 2.70 2.80 2k8vA17 GLU 82 H 0.00 -0.03 -0.43 -0.55 8.60 7.60 2k8vA17 GLU 82 HA 0.00 0.09 0.33 -0.75 4.29 3.96 2k8vA17 GLU 82 HB2 -0.00 -0.05 0.08 -0.04 2.09 2.07 2k8vA17 GLU 82 HB3 0.00 -0.00 -0.01 -0.04 1.99 1.94 2k8vA17 GLU 82 HG2 -0.00 0.04 -0.04 -0.04 2.34 2.30 2k8vA17 GLU 82 HG3 -0.00 0.02 0.07 -0.04 2.34 2.38 2k8vA17 GLU 83 H 0.02 0.18 -0.21 -0.55 8.60 8.04 2k8vA17 GLU 83 HA 0.02 0.16 0.65 -0.75 4.29 4.37 2k8vA17 GLU 83 HB2 0.04 -0.11 0.17 -0.04 2.09 2.14 2k8vA17 GLU 83 HB3 0.04 0.02 -0.13 -0.04 1.99 1.87 2k8vA17 GLU 83 HG2 0.02 0.06 -0.03 -0.04 2.34 2.35 2k8vA17 GLU 83 HG3 0.03 -0.04 0.04 -0.04 2.34 2.33 2k8vA17 GLU 84 H 0.03 0.24 0.01 -0.55 8.60 8.34 2k8vA17 GLU 84 HA 0.04 -0.09 0.33 -0.75 4.29 3.82 2k8vA17 GLU 84 HB2 0.01 0.23 -0.25 -0.04 2.09 2.05 2k8vA17 GLU 84 HB3 0.03 0.14 0.22 -0.04 1.99 2.34 2k8vA17 GLU 84 HG2 0.04 -0.05 -0.02 -0.04 2.34 2.27 2k8vA17 GLU 84 HG3 -0.00 -0.09 0.04 -0.04 2.34 2.24 2k8vA17 PRO 85 HA 0.07 0.14 0.27 -0.51 4.44 4.41 2k8vA17 PRO 85 HB2 0.19 -0.10 -0.01 -0.04 2.28 2.32 2k8vA17 PRO 85 HB3 0.06 0.07 0.02 -0.04 2.02 2.12 2k8vA17 PRO 85 HG2 0.36 0.03 -0.01 -0.04 2.03 2.37 2k8vA17 PRO 85 HG3 0.13 0.05 -0.03 -0.04 2.03 2.14 2k8vA17 PRO 85 HD2 0.23 0.07 0.11 -0.04 3.68 4.05 2k8vA17 PRO 85 HD3 0.10 0.06 0.08 -0.04 3.65 3.85 2k8vA17 LYS 86 H 0.34 0.03 -0.39 -0.55 8.42 7.84 2k8vA17 LYS 86 HA 0.23 -0.02 0.20 -0.75 4.32 3.98 2k8vA17 LYS 86 HB2 0.05 0.24 -0.35 -0.04 1.87 1.77 2k8vA17 LYS 86 HB3 0.04 -0.05 0.21 -0.04 1.79 1.96 2k8vA17 LYS 86 HG2 0.07 -0.07 0.01 -0.04 1.46 1.42 2k8vA17 LYS 86 HG3 0.06 0.13 -0.10 -0.04 1.46 1.50 2k8vA17 LYS 86 HD2 0.03 0.08 -0.01 -0.04 1.69 1.74 2k8vA17 LYS 86 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 2k8vA17 LYS 86 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 2k8vA17 LYS 86 HE3 0.03 -0.04 0.01 -0.04 2.99 2.94 2k8vA17 ASP 87 H -0.15 0.02 -0.44 -0.55 8.40 7.28 2k8vA17 ASP 87 HA -0.22 0.23 0.81 -0.75 4.63 4.69 2k8vA17 ASP 87 HB2 -0.16 0.23 -0.21 -0.04 2.71 2.54 2k8vA17 ASP 87 HB3 -0.31 -0.20 -0.09 -0.04 2.70 2.06 2k8vA17 GLU 88 H -0.30 0.28 0.08 -0.55 8.60 8.11 2k8vA17 GLU 88 HA -0.40 0.11 0.23 -0.75 4.29 3.47 2k8vA17 GLU 88 HB2 -0.16 0.02 0.08 -0.04 2.09 1.99 2k8vA17 GLU 88 HB3 -0.13 0.03 -0.10 -0.04 1.99 1.75 2k8vA17 GLU 88 HG2 -0.06 0.06 -0.01 -0.04 2.34 2.28 2k8vA17 GLU 88 HG3 -0.04 0.06 -0.04 -0.04 2.34 2.29 2k8vA17 ASP 89 H -0.41 0.03 -0.75 -0.55 8.40 6.73 2k8vA17 ASP 89 HA -0.10 0.10 0.20 -0.75 4.63 4.08 2k8vA17 ASP 89 HB2 -0.22 -0.01 -0.08 -0.04 2.71 2.35 2k8vA17 ASP 89 HB3 -0.10 0.01 -0.11 -0.04 2.70 2.47 2k8vA17 PHE 90 H -0.87 0.35 -0.60 -0.55 8.34 6.67 2k8vA17 PHE 90 HA 0.01 0.15 0.50 -0.75 4.62 4.53 2k8vA17 PHE 90 HB2 0.00 -0.11 0.03 -0.04 3.15 3.03 2k8vA17 PHE 90 HB3 -0.00 -0.04 0.00 -0.04 3.06 2.98 2k8vA17 PHE 90 HD2 -0.04 -0.00 -0.15 -0.04 7.28 7.04 2k8vA17 PHE 90 HE2 -0.04 -0.13 -0.11 -0.04 7.38 7.05 2k8vA17 PHE 90 HZ -0.03 -0.01 -0.30 -0.04 7.32 6.94 2k8vA17 SER 91 H 0.09 0.67 -0.30 -0.55 8.46 8.37 2k8vA17 SER 91 HA -0.11 0.00 0.41 -0.75 4.49 4.04 2k8vA17 SER 91 HB2 -0.13 0.04 0.13 -0.04 3.95 3.95 2k8vA17 SER 91 HB3 -1.01 -0.22 0.11 -0.04 3.93 2.76 2k8vA17 PRO 92 HA -0.06 0.13 0.51 -0.51 4.44 4.51 2k8vA17 PRO 92 HB2 -0.03 0.02 0.10 -0.04 2.28 2.33 2k8vA17 PRO 92 HB3 -0.06 -0.08 -0.24 -0.04 2.02 1.59 2k8vA17 PRO 92 HG2 0.26 -0.03 -0.18 -0.04 2.03 2.04 2k8vA17 PRO 92 HG3 0.10 -0.01 -0.14 -0.04 2.03 1.94 2k8vA17 PRO 92 HD2 0.52 0.02 -0.13 -0.04 3.68 4.05 2k8vA17 PRO 92 HD3 0.16 0.11 -0.31 -0.04 3.65 3.57 2k8vA17 ASP 93 H -0.09 0.03 -0.71 -0.55 8.40 7.08 2k8vA17 ASP 93 HA -0.09 0.25 0.89 -0.75 4.63 4.93 2k8vA17 ASP 93 HB2 -0.22 -0.04 -0.08 -0.04 2.71 2.32 2k8vA17 ASP 93 HB3 0.01 -0.04 -0.07 -0.04 2.70 2.56 2k8vA17 GLY 94 H 0.05 -0.05 -0.04 -0.55 8.43 7.85 2k8vA17 GLY 94 HA2 -0.06 0.30 0.88 -0.51 4.01 4.62 2k8vA17 GLY 94 HA3 -0.02 -0.06 0.32 -0.51 4.01 3.74 2k8vA17 GLY 95 H -0.06 0.12 0.05 -0.55 8.43 7.99 2k8vA17 GLY 95 HA2 -0.15 0.26 0.75 -0.51 4.01 4.36 2k8vA17 GLY 95 HA3 -0.08 0.04 0.37 -0.51 4.01 3.83 2k8vA17 TYR 96 H -0.61 0.10 0.04 -0.55 8.29 7.27 2k8vA17 TYR 96 HA -0.02 0.25 0.91 -0.75 4.56 4.95 2k8vA17 TYR 96 HB2 0.12 -0.04 0.08 -0.04 3.06 3.18 2k8vA17 TYR 96 HB3 0.20 0.04 0.05 -0.04 2.98 3.23 2k8vA17 TYR 96 HD2 -0.03 -0.07 -0.04 -0.04 7.15 6.97 2k8vA17 TYR 96 HE2 0.13 0.05 0.04 -0.04 6.85 7.03 2k8vA17 ILE 97 H 0.10 0.12 0.12 -0.55 8.25 8.04 2k8vA17 ILE 97 HA -0.12 0.16 0.44 -0.75 4.18 3.90 2k8vA17 ILE 97 HB -0.20 -0.05 -0.26 -0.04 1.89 1.34 2k8vA17 ILE 97 HG12 -0.15 0.06 -0.18 -0.04 1.49 1.18 2k8vA17 ILE 97 HG13 -0.17 -0.01 0.10 -0.04 1.21 1.09 2k8vA17 ILE 97 HG23 -0.18 0.04 -0.29 -0.04 0.93 0.45 2k8vA17 ILE 97 HD13 -0.38 -0.02 -0.05 -0.04 0.88 0.38 2k8vA17 PRO 98 HA 0.09 0.16 0.19 -0.51 4.44 4.37 2k8vA17 PRO 98 HB2 0.00 -0.12 -0.18 -0.04 2.28 1.94 2k8vA17 PRO 98 HB3 0.06 0.13 0.02 -0.04 2.02 2.19 2k8vA17 PRO 98 HG2 -0.16 -0.03 -0.04 -0.04 2.03 1.75 2k8vA17 PRO 98 HG3 -0.42 0.05 -0.07 -0.04 2.03 1.55 2k8vA17 PRO 98 HD2 -0.23 0.21 -0.73 -0.04 3.68 2.89 2k8vA17 PRO 98 HD3 -0.16 0.28 -0.03 -0.04 3.65 3.70 2k8vA17 ARG 99 H 0.34 0.41 0.17 -0.55 8.46 8.83 2k8vA17 ARG 99 HA 0.14 0.24 1.00 -0.75 4.34 4.97 2k8vA17 ARG 99 HB2 0.54 -0.02 0.02 -0.04 1.90 2.40 2k8vA17 ARG 99 HB3 0.23 0.18 -0.01 -0.04 1.80 2.16 2k8vA17 ARG 99 HG2 0.21 -0.09 -0.03 -0.04 1.67 1.73 2k8vA17 ARG 99 HG3 0.27 -0.04 0.17 -0.04 1.67 2.02 2k8vA17 ARG 99 HD2 0.37 -0.13 -0.84 -0.04 3.22 2.58 2k8vA17 ARG 99 HD3 0.36 -0.07 -0.08 -0.04 3.22 3.39 2k8vA17 ILE 100 H 0.14 0.15 0.30 -0.55 8.25 8.30 2k8vA17 ILE 100 HA -0.08 0.24 1.04 -0.75 4.18 4.63 2k8vA17 ILE 100 HB -0.18 -0.00 0.18 -0.04 1.89 1.85 2k8vA17 ILE 100 HG12 0.14 -0.05 0.26 -0.04 1.49 1.81 2k8vA17 ILE 100 HG13 -0.01 0.02 -0.05 -0.04 1.21 1.14 2k8vA17 ILE 100 HG23 -0.13 -0.06 0.08 -0.04 0.93 0.78 2k8vA17 ILE 100 HD13 -0.32 -0.05 -0.04 -0.04 0.88 0.42 2k8vA17 LEU 101 H -0.21 0.48 0.40 -0.55 8.37 8.50 2k8vA17 LEU 101 HA -0.50 -0.05 0.50 -0.75 4.35 3.54 2k8vA17 LEU 101 HB2 -0.75 0.08 -0.00 -0.04 1.64 0.93 2k8vA17 LEU 101 HB3 -2.60 -0.00 0.23 -0.04 1.64 -0.77 2k8vA17 LEU 101 HG -0.23 -0.07 -0.36 -0.04 1.64 0.94 2k8vA17 LEU 101 HD13 -0.12 -0.04 -0.08 -0.04 0.93 0.65 2k8vA17 LEU 101 HD23 0.01 0.07 -0.24 -0.04 0.89 0.69 2k8vA17 PHE 102 H -0.02 0.32 0.28 -0.55 8.34 8.38 2k8vA17 PHE 102 HA -0.18 0.05 0.89 -0.75 4.62 4.64 2k8vA17 PHE 102 HB2 -0.09 0.18 0.19 -0.04 3.15 3.39 2k8vA17 PHE 102 HB3 -0.13 -0.02 0.08 -0.04 3.06 2.95 2k8vA17 PHE 102 HD2 -0.20 0.03 -0.00 -0.04 7.28 7.06 2k8vA17 PHE 102 HE2 -0.38 0.03 -0.17 -0.04 7.38 6.83 2k8vA17 PHE 102 HZ -1.57 0.04 -0.24 -0.04 7.32 5.51 2k8vA17 LEU 103 H 0.05 0.58 0.38 -0.55 8.37 8.83 2k8vA17 LEU 103 HA 0.01 0.08 0.57 -0.75 4.35 4.26 2k8vA17 LEU 103 HB2 -0.00 -0.11 -0.76 -0.04 1.64 0.73 2k8vA17 LEU 103 HB3 -0.04 0.04 -0.39 -0.04 1.64 1.22 2k8vA17 LEU 103 HG -0.08 0.10 -0.42 -0.04 1.64 1.19 2k8vA17 LEU 103 HD13 -0.04 -0.07 -0.15 -0.04 0.93 0.63 2k8vA17 LEU 103 HD23 -0.16 -0.03 -0.48 -0.04 0.89 0.17 2k8vA17 ASP 104 H -0.05 0.29 0.05 -0.55 8.40 8.14 2k8vA17 ASP 104 HA -0.20 0.24 0.59 -0.75 4.63 4.51 2k8vA17 ASP 104 HB2 -0.07 0.02 0.16 -0.04 2.71 2.77 2k8vA17 ASP 104 HB3 -0.05 0.05 -0.10 -0.04 2.70 2.56 2k8vA17 PRO 105 HA -0.04 -0.02 0.33 -0.51 4.44 4.20 2k8vA17 PRO 105 HB2 -0.01 0.03 0.02 -0.04 2.28 2.28 2k8vA17 PRO 105 HB3 -0.01 0.37 -0.01 -0.04 2.02 2.32 2k8vA17 PRO 105 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 2k8vA17 PRO 105 HG3 -0.00 0.22 -0.08 -0.04 2.03 2.12 2k8vA17 PRO 105 HD2 -0.08 0.10 0.24 -0.04 3.68 3.90 2k8vA17 PRO 105 HD3 -0.08 0.13 0.31 -0.04 3.65 3.97 2k8vA17 SER 106 H -0.03 0.10 0.32 -0.55 8.46 8.30 2k8vA17 SER 106 HA -0.01 0.03 0.30 -0.75 4.49 4.05 2k8vA17 SER 106 HB2 -0.01 -0.05 -0.55 -0.04 3.95 3.30 2k8vA17 SER 106 HB3 -0.00 -0.04 -0.13 -0.04 3.93 3.72 2k8vA17 GLY 107 H -0.03 0.38 0.20 -0.55 8.43 8.44 2k8vA17 GLY 107 HA2 -0.03 -0.03 0.25 -0.51 4.01 3.69 2k8vA17 GLY 107 HA3 -0.02 0.24 0.96 -0.51 4.01 4.68 2k8vA17 LYS 108 H -0.01 0.20 0.08 -0.55 8.42 8.14 2k8vA17 LYS 108 HA 0.03 0.26 0.94 -0.75 4.32 4.81 2k8vA17 LYS 108 HB2 0.02 -0.03 0.03 -0.04 1.87 1.85 2k8vA17 LYS 108 HB3 0.11 0.02 0.17 -0.04 1.79 2.06 2k8vA17 LYS 108 HG2 0.05 0.08 -0.00 -0.04 1.46 1.54 2k8vA17 LYS 108 HG3 0.03 0.01 -0.23 -0.04 1.46 1.22 2k8vA17 LYS 108 HD2 0.05 -0.02 -0.02 -0.04 1.69 1.65 2k8vA17 LYS 108 HD3 0.12 0.01 -0.02 -0.04 1.68 1.75 2k8vA17 LYS 108 HE2 0.04 -0.00 -0.05 -0.04 2.99 2.94 2k8vA17 LYS 108 HE3 0.02 0.01 -0.09 -0.04 2.99 2.89 2k8vA17 VAL 109 H -0.00 0.13 -0.15 -0.55 8.24 7.67 2k8vA17 VAL 109 HA 0.03 0.09 0.48 -0.75 4.13 3.98 2k8vA17 VAL 109 HB -0.04 -0.09 0.05 -0.04 2.12 2.00 2k8vA17 VAL 109 HG13 0.04 0.07 -0.19 -0.04 0.97 0.85 2k8vA17 VAL 109 HG23 -0.07 0.01 -0.17 -0.04 0.95 0.67 2k8vA17 HIS 110 H 0.16 0.43 0.35 -0.55 8.41 8.80 2k8vA17 HIS 110 HA 0.07 0.20 0.74 -0.75 4.63 4.88 2k8vA17 HIS 110 HB2 0.02 -0.00 0.04 -0.04 3.26 3.28 2k8vA17 HIS 110 HB3 0.06 -0.07 -0.04 -0.04 3.20 3.11 2k8vA17 HIS 110 HD2 0.04 -0.03 -0.01 -0.04 6.97 6.93 2k8vA17 HIS 110 HE1 0.01 -0.04 -0.02 -0.04 7.75 7.65 2k8vA17 PRO 111 HA 0.12 0.03 0.30 -0.51 4.44 4.37 2k8vA17 PRO 111 HB2 -0.03 0.01 0.21 -0.04 2.28 2.43 2k8vA17 PRO 111 HB3 -0.08 0.10 0.08 -0.04 2.02 2.07 2k8vA17 PRO 111 HG2 0.04 0.02 0.01 -0.04 2.03 2.06 2k8vA17 PRO 111 HG3 -0.03 0.13 0.10 -0.04 2.03 2.19 2k8vA17 PRO 111 HD2 -0.01 0.11 0.16 -0.04 3.68 3.89 2k8vA17 PRO 111 HD3 -0.05 0.15 0.11 -0.04 3.65 3.82 2k8vA17 GLU 112 H 0.19 0.57 -0.81 -0.55 8.60 8.00 2k8vA17 GLU 112 HA 0.09 0.20 0.83 -0.75 4.29 4.65 2k8vA17 GLU 112 HB2 0.11 0.07 -0.07 -0.04 2.09 2.16 2k8vA17 GLU 112 HB3 0.13 -0.01 -0.09 -0.04 1.99 1.98 2k8vA17 GLU 112 HG2 0.17 -0.03 -0.06 -0.04 2.34 2.38 2k8vA17 GLU 112 HG3 0.06 -0.00 -0.01 -0.04 2.34 2.35 2k8vA17 ILE 113 H 0.13 0.21 0.07 -0.55 8.25 8.11 2k8vA17 ILE 113 HA 0.03 0.22 0.86 -0.75 4.18 4.54 2k8vA17 ILE 113 HB 0.01 -0.05 0.17 -0.04 1.89 1.97 2k8vA17 ILE 113 HG12 -0.03 -0.09 -0.17 -0.04 1.49 1.16 2k8vA17 ILE 113 HG13 -0.27 0.03 -0.05 -0.04 1.21 0.89 2k8vA17 ILE 113 HG23 -0.40 0.00 -0.05 -0.04 0.93 0.44 2k8vA17 ILE 113 HD13 -0.06 0.05 -0.09 -0.04 0.88 0.74 2k8vA17 ILE 114 H 0.12 0.29 -0.10 -0.55 8.25 8.01 2k8vA17 ILE 114 HA 0.48 0.15 0.67 -0.75 4.18 4.73 2k8vA17 ILE 114 HB 0.25 -0.27 0.08 -0.04 1.89 1.90 2k8vA17 ILE 114 HG12 0.10 -0.06 -0.26 -0.04 1.49 1.23 2k8vA17 ILE 114 HG13 0.07 -0.04 -0.05 -0.04 1.21 1.15 2k8vA17 ILE 114 HG23 -0.02 0.03 -0.20 -0.04 0.93 0.69 2k8vA17 ILE 114 HD13 0.06 0.06 -0.08 -0.04 0.88 0.88 2k8vA17 ASN 115 H 0.28 0.10 -0.18 -0.55 8.53 8.18 2k8vA17 ASN 115 HA 0.10 0.11 0.24 -0.75 4.76 4.46 2k8vA17 ASN 115 HB2 0.14 0.11 -0.14 -0.04 2.88 2.95 2k8vA17 ASN 115 HB3 0.13 -0.06 -0.03 -0.04 2.79 2.79 2k8vA17 ASN 115 HD21 0.09 0.40 -0.25 -0.04 7.03 7.23 2k8vA17 ASN 115 HD22 0.10 -0.16 -0.04 -0.04 7.74 7.60 2k8vA17 GLU 116 H 0.11 -0.04 -0.38 -0.55 8.60 7.74 2k8vA17 GLU 116 HA 0.06 0.02 0.18 -0.75 4.29 3.80 2k8vA17 GLU 116 HB2 0.05 0.15 -0.56 -0.04 2.09 1.69 2k8vA17 GLU 116 HB3 0.04 0.03 0.15 -0.04 1.99 2.16 2k8vA17 GLU 116 HG2 0.04 -0.06 -0.04 -0.04 2.34 2.24 2k8vA17 GLU 116 HG3 0.02 0.05 -0.03 -0.04 2.34 2.34 2k8vA17 ASN 117 H 0.07 -0.24 -0.49 -0.55 8.53 7.32 2k8vA17 ASN 117 HA 0.04 0.26 0.88 -0.75 4.76 5.19 2k8vA17 ASN 117 HB2 0.05 -0.01 -0.15 -0.04 2.88 2.73 2k8vA17 ASN 117 HB3 0.04 -0.06 -0.10 -0.04 2.79 2.63 2k8vA17 ASN 117 HD21 0.03 -0.02 0.03 -0.04 7.03 7.03 2k8vA17 ASN 117 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 2k8vA17 GLY 118 H 0.08 -0.15 0.07 -0.55 8.43 7.89 2k8vA17 GLY 118 HA2 0.07 0.09 0.42 -0.51 4.01 4.08 2k8vA17 GLY 118 HA3 0.12 0.06 0.44 -0.51 4.01 4.12 2k8vA17 ASN 119 H 0.12 0.06 0.13 -0.55 8.53 8.29 2k8vA17 ASN 119 HA 0.06 0.26 0.50 -0.75 4.76 4.83 2k8vA17 ASN 119 HB2 0.08 0.11 0.06 -0.04 2.88 3.08 2k8vA17 ASN 119 HB3 0.07 0.04 0.07 -0.04 2.79 2.92 2k8vA17 ASN 119 HD21 0.12 0.11 -0.51 -0.04 7.03 6.71 2k8vA17 ASN 119 HD22 0.30 0.16 -0.39 -0.04 7.74 7.77 2k8vA17 PRO 120 HA 0.05 0.09 0.40 -0.51 4.44 4.46 2k8vA17 PRO 120 HB2 0.03 0.05 0.23 -0.04 2.28 2.54 2k8vA17 PRO 120 HB3 0.03 0.06 0.12 -0.04 2.02 2.19 2k8vA17 PRO 120 HG2 0.03 0.06 0.07 -0.04 2.03 2.15 2k8vA17 PRO 120 HG3 0.03 0.08 0.06 -0.04 2.03 2.17 2k8vA17 PRO 120 HD2 0.05 0.12 0.07 -0.04 3.68 3.88 2k8vA17 PRO 120 HD3 0.05 0.14 0.20 -0.04 3.65 4.00 2k8vA17 SER 121 H 0.10 0.37 -0.41 -0.55 8.46 7.98 2k8vA17 SER 121 HA 0.00 0.12 0.27 -0.75 4.49 4.13 2k8vA17 SER 121 HB2 0.06 -0.03 -0.51 -0.04 3.95 3.42 2k8vA17 SER 121 HB3 0.02 -0.04 0.13 -0.04 3.93 4.00 2k8vA17 TYR 122 H 0.10 0.15 0.07 -0.55 8.29 8.05 2k8vA17 TYR 122 HA -0.02 0.08 0.49 -0.75 4.56 4.35 2k8vA17 TYR 122 HB2 0.02 -0.06 -0.27 -0.04 3.06 2.72 2k8vA17 TYR 122 HB3 0.07 0.02 -0.00 -0.04 2.98 3.03 2k8vA17 TYR 122 HD2 -0.22 -0.07 -0.04 -0.04 7.15 6.77 2k8vA17 TYR 122 HE2 -0.21 -0.02 0.01 -0.04 6.85 6.60 2k8vA17 LYS 123 H 0.18 0.34 0.14 -0.55 8.42 8.53 2k8vA17 LYS 123 HA 0.13 -0.00 0.39 -0.75 4.32 4.07 2k8vA17 LYS 123 HB2 -0.02 0.05 0.04 -0.04 1.87 1.90 2k8vA17 LYS 123 HB3 0.10 -0.12 0.08 -0.04 1.79 1.81 2k8vA17 LYS 123 HG2 0.05 -0.18 -0.06 -0.04 1.46 1.23 2k8vA17 LYS 123 HG3 -0.00 0.15 -0.08 -0.04 1.46 1.48 2k8vA17 LYS 123 HD2 0.04 0.10 -0.06 -0.04 1.69 1.73 2k8vA17 LYS 123 HD3 0.08 -0.19 -0.04 -0.04 1.68 1.49 2k8vA17 LYS 123 HE2 0.07 0.18 -0.42 -0.04 2.99 2.78 2k8vA17 LYS 123 HE3 0.05 -0.13 -0.02 -0.04 2.99 2.85 2k8vA17 TYR 124 H 0.13 0.30 0.47 -0.55 8.29 8.64 2k8vA17 TYR 124 HA 0.10 -0.06 0.40 -0.75 4.56 4.24 2k8vA17 TYR 124 HB2 0.17 -0.01 0.19 -0.04 3.06 3.37 2k8vA17 TYR 124 HB3 0.22 0.16 0.13 -0.04 2.98 3.45 2k8vA17 TYR 124 HD2 0.23 -0.19 0.03 -0.04 7.15 7.18 2k8vA17 TYR 124 HE2 0.09 0.04 -0.16 -0.04 6.85 6.78 2k8vA17 PHE 125 H 0.16 0.06 -1.03 -0.55 8.34 6.98 2k8vA17 PHE 125 HA 0.01 -0.00 0.70 -0.75 4.62 4.58 2k8vA17 PHE 125 HB2 -0.17 -0.00 0.04 -0.04 3.15 2.98 2k8vA17 PHE 125 HB3 -0.08 -0.10 0.02 -0.04 3.06 2.85 2k8vA17 PHE 125 HD2 -0.23 -0.06 -0.01 -0.04 7.28 6.94 2k8vA17 PHE 125 HE2 -0.19 -0.08 0.01 -0.04 7.38 7.07 2k8vA17 PHE 125 HZ -0.17 -0.06 0.03 -0.04 7.32 7.08 2k8vA17 TYR 126 H -0.17 0.10 0.27 -0.55 8.29 7.94 2k8vA17 TYR 126 HA -0.27 0.22 0.88 -0.75 4.56 4.63 2k8vA17 TYR 126 HB2 -0.12 -0.10 0.09 -0.04 3.06 2.89 2k8vA17 TYR 126 HB3 -0.10 0.11 -0.04 -0.04 2.98 2.91 2k8vA17 TYR 126 HD2 -0.12 0.04 0.05 -0.04 7.15 7.08 2k8vA17 TYR 126 HE2 -0.02 -0.01 -0.09 -0.04 6.85 6.69 2k8vA17 VAL 127 H -0.07 0.17 0.02 -0.55 8.24 7.81 2k8vA17 VAL 127 HA -0.57 0.00 0.58 -0.75 4.13 3.39 2k8vA17 VAL 127 HB -0.16 0.02 0.02 -0.04 2.12 1.96 2k8vA17 VAL 127 HG13 -0.45 -0.00 -0.04 -0.04 0.97 0.44 2k8vA17 VAL 127 HG23 -0.13 0.01 -0.06 -0.04 0.95 0.74 2k8vA17 SER 128 H -0.20 0.16 0.04 -0.55 8.46 7.92 2k8vA17 SER 128 HA 0.01 0.05 0.33 -0.75 4.49 4.13 2k8vA17 SER 128 HB2 -0.03 0.10 -0.15 -0.04 3.95 3.82 2k8vA17 SER 128 HB3 0.01 0.01 0.39 -0.04 3.93 4.30 2k8vA17 ALA 129 H 0.06 0.22 0.06 -0.55 8.40 8.19 2k8vA17 ALA 129 HA 0.07 0.06 0.28 -0.75 4.34 4.00 2k8vA17 ALA 129 HB3 -0.03 0.04 -0.05 -0.04 1.41 1.34 2k8vA17 GLU 130 H 0.02 0.03 -0.38 -0.55 8.60 7.73 2k8vA17 GLU 130 HA 0.00 0.11 0.29 -0.75 4.29 3.93 2k8vA17 GLU 130 HB2 0.01 -0.05 0.06 -0.04 2.09 2.07 2k8vA17 GLU 130 HB3 0.01 0.07 -0.03 -0.04 1.99 2.01 2k8vA17 GLU 130 HG2 0.00 0.04 0.00 -0.04 2.34 2.35 2k8vA17 GLU 130 HG3 0.00 0.05 -0.01 -0.04 2.34 2.35 2k8vA17 GLN 131 H 0.04 0.20 -0.19 -0.55 8.47 7.97 2k8vA17 GLN 131 HA 0.03 0.18 0.54 -0.75 4.36 4.35 2k8vA17 GLN 131 HB2 0.05 0.04 -0.06 -0.04 2.15 2.14 2k8vA17 GLN 131 HB3 0.03 0.10 0.05 -0.04 2.02 2.16 2k8vA17 GLN 131 HG2 0.10 0.16 0.03 -0.04 2.40 2.64 2k8vA17 GLN 131 HG3 0.13 -0.08 0.01 -0.04 2.39 2.41 2k8vA17 GLN 131 HE21 0.01 -0.03 0.03 -0.04 6.97 6.94 2k8vA17 GLN 131 HE22 -0.05 0.12 -0.04 -0.04 7.69 7.68 2k8vA17 VAL 132 H 0.08 0.29 -0.07 -0.55 8.24 7.99 2k8vA17 VAL 132 HA -0.06 0.07 0.31 -0.75 4.13 3.69 2k8vA17 VAL 132 HB -0.58 -0.03 0.04 -0.04 2.12 1.52 2k8vA17 VAL 132 HG13 0.10 -0.01 -0.08 -0.04 0.97 0.95 2k8vA17 VAL 132 HG23 -0.25 0.01 -0.11 -0.04 0.95 0.56 2k8vA17 VAL 133 H 0.01 0.38 -0.84 -0.55 8.24 7.23 2k8vA17 VAL 133 HA 0.01 0.04 0.59 -0.75 4.13 4.02 2k8vA17 VAL 133 HB -0.04 -0.00 0.01 -0.04 2.12 2.05 2k8vA17 VAL 133 HG13 -0.00 -0.03 0.00 -0.04 0.97 0.90 2k8vA17 VAL 133 HG23 -0.03 -0.02 -0.02 -0.04 0.95 0.83 2k8vA17 GLN 134 H 0.02 0.43 -0.02 -0.55 8.47 8.36 2k8vA17 GLN 134 HA 0.02 0.10 0.60 -0.75 4.36 4.32 2k8vA17 GLN 134 HB2 0.02 0.01 0.03 -0.04 2.15 2.17 2k8vA17 GLN 134 HB3 0.02 -0.01 0.12 -0.04 2.02 2.10 2k8vA17 GLN 134 HG2 0.02 0.15 0.48 -0.04 2.40 3.01 2k8vA17 GLN 134 HG3 0.03 0.09 0.20 -0.04 2.39 2.66 2k8vA17 GLN 134 HE21 0.02 0.03 -0.03 -0.04 6.97 6.95 2k8vA17 GLN 134 HE22 0.02 -0.00 0.00 -0.04 7.69 7.67 2k8vA17 GLY 135 H 0.04 0.51 -0.09 -0.55 8.43 8.35 2k8vA17 GLY 135 HA2 0.05 0.11 0.46 -0.51 4.01 4.12 2k8vA17 GLY 135 HA3 0.08 0.08 0.23 -0.51 4.01 3.89 2k8vA17 MET 136 H 0.10 0.13 -0.62 -0.55 8.47 7.54 2k8vA17 MET 136 HA 0.44 0.10 0.50 -0.75 4.52 4.80 2k8vA17 MET 136 HB2 0.17 0.33 0.17 -0.04 2.15 2.78 2k8vA17 MET 136 HB3 0.09 0.02 0.05 -0.04 2.03 2.15 2k8vA17 MET 136 HG2 0.49 -0.02 -0.06 -0.04 2.63 3.00 2k8vA17 MET 136 HG3 0.20 -0.09 -0.06 -0.04 2.56 2.57 2k8vA17 MET 136 HE3 -0.14 -0.01 -0.28 -0.04 2.10 1.62 2k8vA17 LYS 137 H 0.07 0.52 -0.15 -0.55 8.42 8.30 2k8vA17 LYS 137 HA 0.04 0.07 0.38 -0.75 4.32 4.06 2k8vA17 LYS 137 HB2 0.01 -0.04 0.10 -0.04 1.87 1.90 2k8vA17 LYS 137 HB3 0.01 0.06 0.15 -0.04 1.79 1.97 2k8vA17 LYS 137 HG2 0.03 0.11 0.13 -0.04 1.46 1.68 2k8vA17 LYS 137 HG3 0.02 -0.03 -0.18 -0.04 1.46 1.23 2k8vA17 LYS 137 HD2 0.01 0.03 -0.21 -0.04 1.69 1.48 2k8vA17 LYS 137 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.59 2k8vA17 LYS 137 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.93 2k8vA17 LYS 137 HE3 -0.00 -0.06 -0.05 -0.04 2.99 2.83 2k8vA17 GLU 138 H 0.07 0.06 -0.85 -0.55 8.60 7.34 2k8vA17 GLU 138 HA 0.02 0.16 0.71 -0.75 4.29 4.42 2k8vA17 GLU 138 HB2 0.02 0.11 0.19 -0.04 2.09 2.37 2k8vA17 GLU 138 HB3 -0.01 -0.03 -0.00 -0.04 1.99 1.91 2k8vA17 GLU 138 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.22 2k8vA17 GLU 138 HG3 0.02 0.10 0.01 -0.04 2.34 2.42 2k8vA17 ALA 139 H -0.02 0.37 0.02 -0.55 8.40 8.23 2k8vA17 ALA 139 HA -0.17 -0.01 0.33 -0.75 4.34 3.73 2k8vA17 ALA 139 HB3 -0.60 0.06 0.05 -0.04 1.41 0.87 2k8vA17 GLN 140 H 0.19 0.19 -0.84 -0.55 8.47 7.46 2k8vA17 GLN 140 HA 0.54 0.04 0.21 -0.75 4.36 4.40 2k8vA17 GLN 140 HB2 0.11 -0.02 -0.00 -0.04 2.15 2.20 2k8vA17 GLN 140 HB3 0.29 0.06 0.01 -0.04 2.02 2.34 2k8vA17 GLN 140 HG2 0.06 -0.14 0.02 -0.04 2.40 2.30 2k8vA17 GLN 140 HG3 0.12 -0.23 -0.79 -0.04 2.39 1.44 2k8vA17 GLN 140 HE21 0.02 -0.02 -0.10 -0.04 6.97 6.83 2k8vA17 GLN 140 HE22 0.02 -0.06 -0.12 -0.04 7.69 7.50 2k8vA17 GLU 141 H 0.04 0.37 -0.51 -0.55 8.60 7.96 2k8vA17 GLU 141 HA 0.04 0.25 1.00 -0.75 4.29 4.83 2k8vA17 GLU 141 HB2 0.02 -0.00 0.07 -0.04 2.09 2.14 2k8vA17 GLU 141 HB3 0.03 0.02 -0.05 -0.04 1.99 1.94 2k8vA17 GLU 141 HG2 0.00 -0.03 -0.06 -0.04 2.34 2.22 2k8vA17 GLU 141 HG3 0.00 -0.02 -0.23 -0.04 2.34 2.05 2k8vA17 ARG 142 H -0.01 0.22 0.09 -0.55 8.46 8.21 2k8vA17 ARG 142 HA -0.02 0.16 0.55 -0.75 4.34 4.28 2k8vA17 ARG 142 HB2 -0.03 0.05 -0.03 -0.04 1.90 1.84 2k8vA17 ARG 142 HB3 -0.02 -0.01 0.02 -0.04 1.80 1.74 2k8vA17 ARG 142 HG2 -0.03 0.00 -0.20 -0.04 1.67 1.39 2k8vA17 ARG 142 HG3 -0.06 -0.10 -0.01 -0.04 1.67 1.46 2k8vA17 ARG 142 HD2 -0.09 -0.08 -0.14 -0.04 3.22 2.86 2k8vA17 ARG 142 HD3 -0.08 0.04 -0.22 -0.04 3.22 2.92 2k8vA17 LEU 143 H -0.06 0.42 -0.07 -0.55 8.37 8.12 2k8vA17 LEU 143 HA 0.02 0.03 0.62 -0.75 4.35 4.27 2k8vA17 LEU 143 HB2 -0.35 -0.06 0.17 -0.04 1.64 1.36 2k8vA17 LEU 143 HB3 -0.24 0.05 -0.07 -0.04 1.64 1.34 2k8vA17 LEU 143 HG -0.91 -0.06 -0.02 -0.04 1.64 0.62 2k8vA17 LEU 143 HD13 -0.39 -0.01 0.05 -0.04 0.93 0.54 2k8vA17 LEU 143 HD23 -0.24 -0.02 -0.07 -0.04 0.89 0.53 2k8vA17 THR 144 H 0.02 0.06 -0.39 -0.55 8.28 7.42 2k8vA17 THR 144 HA 0.05 0.05 0.46 -0.75 4.39 4.19 2k8vA17 THR 144 HB 0.05 0.04 0.05 -0.04 4.32 4.42 2k8vA17 THR 144 HG23 0.08 -0.08 0.01 -0.04 1.22 1.19 2k8vA17 GLY 145 H 0.06 0.26 0.37 -0.55 8.43 8.58 2k8vA17 GLY 145 HA2 0.07 0.06 0.42 -0.51 4.01 4.05 2k8vA17 GLY 145 HA3 0.05 0.07 0.87 -0.51 4.01 4.49 2k8vA17 ASP 146 H 0.03 0.21 0.17 -0.55 8.40 8.26 2k8vA17 ASP 146 HA 0.06 0.16 0.90 -0.75 4.63 5.00 2k8vA17 ASP 146 HB2 -0.03 0.02 0.12 -0.04 2.71 2.78 2k8vA17 ASP 146 HB3 -0.17 -0.01 0.23 -0.04 2.70 2.72 2k8vA17 ALA 147 H 0.04 0.24 -0.21 -0.55 8.40 7.92 2k8vA17 ALA 147 HA -0.14 0.20 0.53 -0.75 4.34 4.17 2k8vA17 ALA 147 HB3 -0.05 0.08 0.06 -0.04 1.41 1.46 2k8vA17 PHE 148 H 0.19 0.05 -0.22 -0.55 8.34 7.80 2k8vA17 PHE 148 HA -0.08 0.03 0.32 -0.75 4.62 4.14 2k8vA17 PHE 148 HB2 -0.09 -0.10 -0.04 -0.04 3.15 2.89 2k8vA17 PHE 148 HB3 -0.11 0.03 0.08 -0.04 3.06 3.02 2k8vA17 PHE 148 HD2 -0.06 0.05 -0.18 -0.04 7.28 7.05 2k8vA17 PHE 148 HE2 -0.06 0.11 0.10 -0.04 7.38 7.48 2k8vA17 PHE 148 HZ -0.06 -0.03 0.02 -0.04 7.32 7.21 2k8vA17 ARG 149 H -1.23 0.05 -0.52 -0.55 8.46 6.20 2k8vA17 ARG 149 HA -0.26 -0.04 0.32 -0.75 4.34 3.61 2k8vA17 ARG 149 HB2 -0.54 0.28 -0.03 -0.04 1.90 1.57 2k8vA17 ARG 149 HB3 -0.28 -0.17 0.11 -0.04 1.80 1.41 2k8vA17 ARG 149 HG2 -0.44 -0.05 -0.02 -0.04 1.67 1.11 2k8vA17 ARG 149 HG3 -1.78 0.01 -0.00 -0.04 1.67 -0.14 2k8vA17 ARG 149 HD2 -0.24 0.03 0.02 -0.04 3.22 2.99 2k8vA17 ARG 149 HD3 -0.19 -0.04 0.02 -0.04 3.22 2.97 2k8vA17 LYS 150 H -0.13 -0.03 0.09 -0.55 8.42 7.79 2k8vA17 LYS 150 HA -0.06 0.11 0.54 -0.75 4.32 4.16 2k8vA17 LYS 150 HB2 -0.05 -0.06 0.12 -0.04 1.87 1.84 2k8vA17 LYS 150 HB3 -0.03 -0.03 -0.06 -0.04 1.79 1.63 2k8vA17 LYS 150 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.41 2k8vA17 LYS 150 HG3 -0.03 0.08 0.00 -0.04 1.46 1.47 2k8vA17 LYS 150 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 2k8vA17 LYS 150 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.60 2k8vA17 LYS 150 HE2 -0.01 0.06 -0.01 -0.04 2.99 2.99 2k8vA17 LYS 150 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93 2k8vA17 LYS 151 H -0.03 0.05 0.13 -0.55 8.42 8.02 2k8vA17 LYS 151 HA 0.07 -0.01 0.33 -0.75 4.32 3.94 2k8vA17 LYS 151 HB2 -0.01 0.27 -0.17 -0.04 1.87 1.93 2k8vA17 LYS 151 HB3 0.05 -0.17 0.17 -0.04 1.79 1.81 2k8vA17 LYS 151 HG2 -0.00 -0.08 -0.20 -0.04 1.46 1.14 2k8vA17 LYS 151 HG3 -0.00 0.00 -0.08 -0.04 1.46 1.34 2k8vA17 LYS 151 HD2 0.05 0.03 0.08 -0.04 1.69 1.80 2k8vA17 LYS 151 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2k8vA17 LYS 151 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 2k8vA17 LYS 151 HE3 0.01 -0.00 0.06 -0.04 2.99 3.01 2k8vA17 HIS 152 H 0.28 0.02 0.14 -0.55 8.41 8.31 2k8vA17 HIS 152 HA -0.05 0.15 0.47 -0.75 4.63 4.44 2k8vA17 HIS 152 HB2 -0.03 -0.06 0.14 -0.04 3.26 3.27 2k8vA17 HIS 152 HB3 -0.03 0.03 0.02 -0.04 3.20 3.18 2k8vA17 HIS 152 HD2 -0.02 0.01 0.02 -0.04 6.97 6.94 2k8vA17 HIS 152 HE1 -0.02 -0.02 0.00 -0.04 7.75 7.67 2k8vA17 LEU 153 H 0.05 0.04 0.00 -0.55 8.37 7.92 2k8vA17 LEU 153 HA -0.05 0.19 0.55 -0.75 4.35 4.29 2k8vA17 LEU 153 HB2 -0.01 0.09 0.01 -0.04 1.64 1.69 2k8vA17 LEU 153 HB3 0.00 0.12 -0.11 -0.04 1.64 1.61 2k8vA17 LEU 153 HG 0.00 -0.08 0.02 -0.04 1.64 1.53 2k8vA17 LEU 153 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.78 2k8vA17 LEU 153 HD23 0.04 -0.01 -0.13 -0.04 0.89 0.74 2k8vA17 GLU 154 H -0.06 0.20 0.13 -0.55 8.60 8.32 2k8vA17 GLU 154 HA -0.03 0.14 0.87 -0.75 4.29 4.52 2k8vA17 GLU 154 HB2 -0.04 -0.15 0.12 -0.04 2.09 1.99 2k8vA17 GLU 154 HB3 -0.06 0.12 -0.04 -0.04 1.99 1.97 2k8vA17 GLU 154 HG2 -0.10 0.02 0.00 -0.04 2.34 2.23 2k8vA17 GLU 154 HG3 -0.07 0.02 0.05 -0.04 2.34 2.30 2k8vA17 ASP 155 H -0.02 0.06 0.09 -0.55 8.40 7.98 2k8vA17 ASP 155 HA -0.01 -0.12 0.40 -0.75 4.63 4.14 2k8vA17 ASP 155 HB2 -0.02 -0.05 -0.28 -0.04 2.71 2.32 2k8vA17 ASP 155 HB3 -0.01 0.15 0.22 -0.04 2.70 3.01 2k8vA17 GLU 156 H -0.01 -0.11 0.08 -0.55 8.60 8.02 2k8vA17 GLU 156 HA -0.01 0.24 0.64 -0.75 4.29 4.40 2k8vA17 GLU 156 HB2 -0.01 0.11 -0.40 -0.04 2.09 1.75 2k8vA17 GLU 156 HB3 -0.01 -0.10 -0.04 -0.04 1.99 1.80 2k8vA17 GLU 156 HG2 -0.01 -0.02 -0.08 -0.04 2.34 2.19 2k8vA17 GLU 156 HG3 -0.01 -0.01 -0.10 -0.04 2.34 2.17 2k8vA17 LEU 157 H -0.01 0.01 0.08 -0.55 8.37 7.90 2k8vA17 LEU 157 HA -0.01 0.26 0.56 -0.75 4.35 4.41 2k8vA17 LEU 157 HB2 -0.01 -0.04 0.11 -0.04 1.64 1.66 2k8vA17 LEU 157 HB3 -0.01 0.04 0.08 -0.04 1.64 1.71 2k8vA17 LEU 157 HG -0.01 0.05 -0.09 -0.04 1.64 1.55 2k8vA17 LEU 157 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 2k8vA17 LEU 157 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86